(3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid

C20H25NO4 — CID 135111768

IUPAC(3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
SMILESCC(C)Oc1ccc2ccccc2c1CN1CC[C@H](C(=O)O)[C@H](O)C1
InChIInChI=1S/C20H25NO4/c1-13(2)25-19-8-7-14-5-3-4-6-15(14)17(19)11-21-10-9-16(20(23)24)18(22)12-21/h3-8,13,16,18,22H,9-12H2,1-2H3,(H,23,24)/t16-,18+/m0/s1
InChIKeyYNDBTBWJRZBDGH-FUHWJXTLSA-N
MW343.42 g/mol
LogP2.89
Rot. Bonds5

About (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 135111768) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
PubChem CID135111768
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
SMILESCC(C)Oc1ccc2ccccc2c1CN1CC[C@H](C(=O)O)[C@H](O)C1
InChIInChI=1S/C20H25NO4/c1-13(2)25-19-8-7-14-5-3-4-6-15(14)17(19)11-21-10-9-16(20(23)24)18(22)12-21/h3-8,13,16,18,22H,9-12H2,1-2H3,(H,23,24)/t16-,18+/m0/s1
InChIKeyYNDBTBWJRZBDGH-FUHWJXTLSA-N
XLogP2.89
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(2-ethoxynaphthalen-1-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135094948
1-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]piperidine-3-carboxylic acid
CID 122040798
(3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135112847
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
(3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
CID 139598788
1-[(2-prop-2-enoxynaphthalen-1-yl)methyl]piperidine-3-carboxylic acid
CID 54848110
[3-methyl-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120773135
1-[[2-(3-methylbutoxy)naphthalen-1-yl]methyl]piperidine-3-carbohydrazide
CID 54848268
(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122120797
1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376597
(1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid
CID 167926415
1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848340

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid (CID 135111768) is (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid is CC(C)Oc1ccc2ccccc2c1CN1CC[C@H](C(=O)O)[C@H](O)C1.
What is the InChIKey of (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is YNDBTBWJRZBDGH-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13(2)25-19-8-7-14-5-3-4-6-15(14)17(19)11-21-10-9-16(20(23)24)18(22)12-21/h3-8,13,16,18,22H,9-12H2,1-2H3,(H,23,24)/t16-,18+/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135111768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).